N-(4-methoxyphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide

C23H19N3O5 — CID 6020571

IUPACN-(4-methoxyphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
SMILESCOc1ccc(NC(=O)c2ccccc2NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H19N3O5/c1-31-19-12-10-17(11-13-19)24-23(28)20-7-2-3-8-21(20)25-22(27)14-9-16-5-4-6-18(15-16)26(29)30/h2-15H,1H3,(H,24,28)(H,25,27)/b14-9+
InChIKeyHESWJHOVGVOJFE-NTEUORMPSA-N
MW417.42 g/mol
LogP4.51
Rot. Bonds7

About N-(4-methoxyphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide

N-(4-methoxyphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide (PubChem CID 6020571) has the molecular formula C23H19N3O5 and a molecular weight of 417.42 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
PubChem CID6020571
Molecular FormulaC23H19N3O5
Molecular Weight417.42 g/mol
Exact Mass417.13
IUPAC NameN-(4-methoxyphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
SMILESCOc1ccc(NC(=O)c2ccccc2NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H19N3O5/c1-31-19-12-10-17(11-13-19)24-23(28)20-7-2-3-8-21(20)25-22(27)14-9-16-5-4-6-18(15-16)26(29)30/h2-15H,1H3,(H,24,28)(H,25,27)/b14-9+
InChIKeyHESWJHOVGVOJFE-NTEUORMPSA-N
XLogP4.51
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-anilinophenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17176013
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 45018806
2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-3-ylbenzamide
CID 30336273
(Z)-N-(2,4-dimethoxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2268412
N-(4-methoxy-2-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3410037
N-butyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17256737
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
(E)-4-[2-[(4-methoxyphenyl)carbamoyl]anilino]-4-oxobut-2-enoic acid
CID 851884
(Z)-N-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2165621
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17311817
(E)-N-(2-methylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6213183
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 21369289

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide (CID 6020571) is N-(4-methoxyphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide is COc1ccc(NC(=O)c2ccccc2NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide?
The InChIKey is HESWJHOVGVOJFE-NTEUORMPSA-N. The full InChI is InChI=1S/C23H19N3O5/c1-31-19-12-10-17(11-13-19)24-23(28)20-7-2-3-8-21(20)25-22(27)14-9-16-5-4-6-18(15-16)26(29)30/h2-15H,1H3,(H,24,28)(H,25,27)/b14-9+.
What are the key properties of N-(4-methoxyphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide?
N-(4-methoxyphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide has a molecular weight of 417.42 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 6020571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).